Belfield, S. J.; Cronin, M. T. D.; Enoch, S. J.; Firman, J. W. Guidance for Good Practice in the Application of Machine Learning in Development of Toxicological Quantitative Structure-Activity Relationships (QSARs). PLOS ONE, 2023, 18, e0282924.

Compound

pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)] i

Value	Source or prediction
0.86	experimental value
0.9	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (Training set)
0.99	RF: QSAR model for Tetrahymena pyriformis growth inhibition using the RF algorithm (10-fold cross-validation)
0.85	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (Training set)
0.72	SVM: QSAR model for Tetrahymena pyriformis growth inhibition using the SVM algorithm (10-fold cross-validation)
0.91	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (Training set)
1.07	KNN: QSAR model for Tetrahymena pyriformis growth inhibition using the KNN algorithm (10-fold cross-validation)
0.82	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (Training set)
0.77	XGB: QSAR model for Tetrahymena pyriformis growth inhibition using the XGB algorithm (10-fold cross-validation)
0.78	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (Training set)
0.67	SNN: QSAR model for Tetrahymena pyriformis growth inhibition using the SNN algorithm (10-fold cross-validation)
0.91	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (Training set)
0.58	DNN: QSAR model for Tetrahymena pyriformis growth inhibition using the DNN algorithm (10-fold cross-validation)